1-Isobutylpyrazole-4-boronic acid pinacol ester
Product Information
Molecular Formula
C13H23BN2O2
Molecular Weight
250.15
Description
1-Isobutylpyrazole-4-boronic acid pinacol ester is a crucial compound utilized in the synthesis of bioactive molecules. It's particularly significant in the production of pharmaceuticals targeting cancer treatment, due to its ability to interfere with certain crucial cellular processes in cancer cells.
Synonyms
1-Isobutyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole,1-Isobutyl-pyrazole-4-boronic acid pinacol ester
IUPAC Name
1-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CC(C)C
InChI
InChI=1S/C13H23BN2O2/c1-10(2)8-16-9-11(7-15-16)14-17-12(3,4)13(5,6)18-14/h7,9-10H,8H2,1-6H3
InChI Key
YMEBZRNYQBODKB-UHFFFAOYSA-N
Boiling Point
248-249 °C (lit.)
Flash Point
116.6 °F
Purity
95%
Density
1.003 g/mL at 25 °C (lit.)
Refractive Index
n20/D 1.4740 (lit.)
Safety Information
Hazards
H226 - H315 - H319
Precautionary Statement
P210 - P302 + P352 - P305 + P351 + P338
Computed Properties
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
250.1852581 g/mol
Monoisotopic Mass
250.1852581 g/mol
Topological Polar Surface Area
36.3Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
291
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
Patents
| Publication Number | Title | Priority Date |
|---|---|---|
| WO-2022036188-A1 | Phd inhibitor compounds, compositions, and methods of use | 2020-08-14 |
| WO-2021210650-A1 | Aryl or heteroaryl derivative | 2020-04-16 |
| WO-2019238633-A1 | New isoxazolyl ether derivatives as gaba a alpha5 pam | 2018-06-13 |
| TW-202016106-A | Novel isoxazolate derivatives as GABA-Aα5 forward ectopic regulator (PAM) | 2018-06-13 |
| AU-2019286312-A1 | New isoxazolyl ether derivatives as GABA A alpha5 PAM | 2018-06-13 |
| BR-112020025355-A2 | ISOXAZOLYL ETHER DERIVATIVES AS GABA A ALPHA5 PAM | 2018-06-13 |
| CN-112424196-A | Novel isoxazolyl ether derivatives as GABAA alpha 5 PAM | 2018-06-13 |
| EP-3807269-A1 | New isoxazolyl ether derivatives as gaba a alpha5 pam | 2018-06-13 |
| KR-20210021019-A | Isoxazolyl ether derivatives as GABA A α5 PAM | 2018-06-13 |
| US-2021094945-A1 | New isoxazolyl ether derivatives as gaba a alpha5 pam | 2018-06-13 |
